sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
q.q.p.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 90 | 45 | 1,650 | 481 | -138.52061 | 28.082 | 298.15 | 0.434 | 10.861 | -3.238 |
Mev.I.V.Mel.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 39 | 9,127 | 1,751 | -124.31837 | 37.252 | 298.15 | 0.434 | 14.09 | -4.201 |
Q.A.F.Mei.s | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 40 | 878 | 102 | -124.43207 | 38.62 | 298.15 | 0.15 | 11.299 | -3.369 |
Y.W.f.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 51 | 2,161 | 1,756 | -149.37633 | 16.354 | 298.15 | 1.243 | 10.513 | -3.134 |
P.Q.Men.S.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 37 | 534 | 274 | -119.09132 | 59.468 | 298.15 | 0.927 | 6.322 | -1.885 |
P.I.f.Q.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 87 | 44 | 1,457 | 395 | -135.35495 | 57.634 | 298.15 | 0.409 | 10.31 | -3.074 |
T.W.W.W.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 107 | 61 | 1,240 | 709 | -174.07505 | 12.699 | 298.15 | 0.982 | 10.948 | -3.264 |
G.W.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 1,305 | 737 | -136.89552 | 16.595 | 298.15 | 0.866 | 10.834 | -3.23 |
Met.G.S.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 65 | 32 | 1,335 | 298 | -104.83743 | 51.862 | 298.15 | 0.429 | 10.698 | -3.19 |
t.P.S.N.T | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 35 | 952 | 439 | -113.49853 | 37.446 | 298.15 | 0.734 | 8.773 | -2.616 |
Mev.W.W.Mes.C | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 92 | 49 | 3,607 | 1,858 | -145.22112 | 14.362 | 298.15 | 0.779 | 12.925 | -3.854 |
Q.Y.Q.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 43 | 641 | 428 | -135.90438 | 32.154 | 298.15 | 0.647 | 7.981 | -2.38 |
MeW.t.Mei.W.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 94 | 49 | 3,374 | 1,418 | -145.13855 | 27.107 | 298.15 | 0.309 | 12.905 | -3.848 |
P.C.L.t.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 35 | 4,067 | 1,507 | -111.61791 | 20.551 | 298.15 | 0.574 | 13.094 | -3.904 |
G.MeC.MeC.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 67 | 32 | 3,060 | 570 | -102.30136 | 20.096 | 298.15 | 0.619 | 13.362 | -3.984 |
L.MeY.MeY.Y.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 112 | 59 | 7,323 | 2,676 | -174.83974 | 16.423 | 298.15 | 0.673 | 15.409 | -4.594 |
I.G.T.MeT.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 81 | 41 | 2,353 | 826 | -126.57457 | 17.397 | 298.15 | 0.545 | 12.814 | -3.82 |
Q.S.T.V.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,141 | 467 | -133.07421 | 41.221 | 298.15 | 0.65 | 10.483 | -3.125 |
N.I.Y.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 1,435 | 556 | -142.66004 | 20.724 | 298.15 | 0.649 | 11.847 | -3.532 |
F.I.I.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 92 | 45 | 4,416 | 2,259 | -134.08022 | 13.75 | 298.15 | 0.658 | 13.523 | -4.032 |
A.Men.C.f.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 69 | 37 | 2,322 | 1,477 | -115.00521 | 29.097 | 298.15 | 0.883 | 10.654 | -3.176 |
N.N.T.V.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 1,374 | 624 | -131.8398 | 39.516 | 298.15 | 0.441 | 10.488 | -3.127 |
t.Met.C.N.C | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 67 | 35 | 1,339 | 577 | -113.76907 | 35.721 | 298.15 | 0.407 | 9.258 | -2.76 |
Q.Y.F.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 52 | 1,199 | 662 | -154.3848 | 11.57 | 298.15 | 0.382 | 9.695 | -2.891 |
Y.T.A.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 44 | 1,750 | 669 | -133.73611 | 45.967 | 298.15 | 0.3 | 11.789 | -3.515 |
S.Met.L.G.C | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 65 | 32 | 1,404 | 487 | -104.02345 | 28.639 | 298.15 | 0.48 | 10.91 | -3.253 |
S.F.F.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 43 | 488 | 306 | -130.71386 | 37.246 | 298.15 | 0.964 | 7.948 | -2.37 |
Met.Meq.i.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 46 | 6,255 | 2,007 | -144.34281 | 25.831 | 298.15 | 0.258 | 13.623 | -4.062 |
G.S.L.V.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 63 | 30 | 1,306 | 399 | -96.70942 | 42.778 | 298.15 | 0.323 | 11.567 | -3.449 |
MeA.MeT.I.I.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 81 | 36 | 3,774 | 213 | -115.70531 | 37.186 | 298.15 | 0.448 | 14.44 | -4.305 |
P.Q.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 467 | 210 | -129.92204 | 25.357 | 298.15 | 0.437 | 7.749 | -2.31 |
Men.MeN.MeQ.S.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 86 | 46 | 1,451 | 646 | -144.65788 | 48.111 | 298.15 | 0.553 | 9.855 | -2.938 |
F.A.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 46 | 4,293 | 1,651 | -134.14492 | 21.863 | 298.15 | 0.845 | 13.411 | -3.998 |
Q.V.MeN.C.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 68 | 35 | 1,165 | 570 | -112.04805 | 53.085 | 298.15 | 0.657 | 10.008 | -2.984 |
Met.Mey.Met.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 101 | 51 | 9,020 | 3,552 | -155.03291 | 17.676 | 298.15 | 0.814 | 14.359 | -4.281 |
I.S.Q.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 39 | 3,901 | 1,681 | -125.372 | 71.063 | 298.15 | 0.243 | 13.317 | -3.97 |
W.C.Mev.A.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 83 | 41 | 4,538 | 1,132 | -124.86164 | 34.843 | 298.15 | 0.466 | 13.256 | -3.952 |
L.C.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 40 | 4,876 | 3,469 | -121.6868 | 0.422 | 298.15 | 0.876 | 13.802 | -4.115 |
G.p.i.p.W | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 78 | 40 | 1,586 | 802 | -119.58835 | 15.233 | 298.15 | 1.069 | 11.686 | -3.484 |
L.S.G.s.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 670 | 352 | -117.07224 | 30.198 | 298.15 | 0.392 | 8.057 | -2.402 |
C.W.Y.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 3,842 | 2,308 | -137.56961 | 16.036 | 298.15 | 1.053 | 12.789 | -3.813 |
Y.f.f.V.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 97 | 52 | 3,006 | 1,483 | -149.94964 | 29.328 | 298.15 | 0.51 | 11.256 | -3.356 |
P.S.MeT.Mel.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 38 | 4,523 | 1,310 | -121.93244 | 21.746 | 298.15 | 0.585 | 12.622 | -3.763 |
Y.N.P.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 1,107 | 454 | -125.59346 | 17.708 | 298.15 | 0.613 | 10.068 | -3.002 |
Y.MeY.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 50 | 4,034 | 1,636 | -149.54335 | 9.675 | 298.15 | 0.717 | 14.848 | -4.427 |
MeI.I.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 78 | 35 | 3,023 | 506 | -112.53934 | 35.232 | 298.15 | 0.319 | 12.926 | -3.854 |
i.Q.F.S.c | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,067 | 476 | -124.5114 | 27.457 | 298.15 | 0.719 | 9.912 | -2.955 |
Mei.F.S.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 5 | 79 | 38 | 4,245 | 1,524 | -117.92399 | 26.976 | 298.15 | 0.475 | 13.166 | -3.926 |
Q.A.y.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 1,454 | 618 | -140.2457 | 22.72 | 298.15 | 0.461 | 11.862 | -3.537 |
L.P.W.Q.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 42 | 1,193 | 623 | -127.0997 | 12.488 | 298.15 | 0.736 | 10.728 | -3.199 |
MeF.p.MeQ.MeF.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 100 | 52 | 2,236 | 570 | -152.29495 | 46.012 | 298.15 | 0.375 | 12.182 | -3.632 |
L.S.I.Mey.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 44 | 2,090 | 1,049 | -138.00708 | 85.006 | 298.15 | 0.142 | 11.502 | -3.429 |
N.W.A.N.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 47 | 911 | 631 | -140.90294 | 18.11 | 298.15 | 0.758 | 9.494 | -2.831 |
Y.A.L.S.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 1,971 | 920 | -116.57419 | 34.273 | 298.15 | 0.735 | 10.514 | -3.135 |
T.G.MeS.N.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 72 | 38 | 896 | 240 | -118.99268 | 57.967 | 298.15 | 0.341 | 10.033 | -2.991 |
Q.V.MeA.T.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 71 | 35 | 2,418 | 913 | -112.79189 | 53.28 | 298.15 | 0.634 | 9.898 | -2.951 |
L.N.MeV.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 42 | 5,706 | 1,887 | -129.86552 | 44.012 | 298.15 | 0.525 | 13.39 | -3.992 |
C.Q.G.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 66 | 35 | 322 | 320 | -111.04598 | 22.405 | 298.15 | 1.041 | 6.462 | -1.927 |
G.G.MeG.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)N(C)CC(=O)N1C | 5 | 57 | 28 | 761 | 42 | -88.46426 | 54.56 | 298.15 | 0.444 | 10.615 | -3.165 |
T.Y.MeW.F.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 3,318 | 1,505 | -154.09547 | 19.4 | 298.15 | 0.662 | 13.428 | -4.004 |
F.N.G.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 43 | 1,164 | 870 | -129.07943 | 12.165 | 298.15 | 0.991 | 10.262 | -3.06 |
W.T.N.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 49 | 305 | 186 | -147.2294 | 16.689 | 298.15 | 0.42 | 8.524 | -2.541 |
F.W.A.a.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 5 | 85 | 47 | 2,793 | 1,430 | -136.46694 | 11.455 | 298.15 | 0.62 | 12.69 | -3.784 |
G.n.V.s.MeW | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 75 | 40 | 2,178 | 857 | -122.67141 | 17.369 | 298.15 | 0.783 | 11.035 | -3.29 |
N.MeF.W.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 99 | 50 | 3,793 | 992 | -149.327 | 23.377 | 298.15 | 0.586 | 13.864 | -4.134 |
MeY.a.A.F.N | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 42 | 1,672 | 617 | -126.66469 | 13.376 | 298.15 | 0.583 | 10.887 | -3.246 |
MeQ.c.V.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 80 | 38 | 5,693 | 1,767 | -122.29173 | 35.9 | 298.15 | 0.649 | 12.268 | -3.658 |
V.MeC.T.L.Met | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 80 | 37 | 6,138 | 2,155 | -119.86038 | 21.05 | 298.15 | 1.021 | 14.238 | -4.245 |
P.I.V.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 41 | 2,459 | 483 | -127.33741 | 19.551 | 298.15 | 0.468 | 12.41 | -3.7 |
L.Q.f.N.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 50 | 1,488 | 495 | -149.49935 | 20.169 | 298.15 | 0.672 | 11.171 | -3.331 |
MeW.Y.t.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 49 | 2,399 | 1,267 | -148.87479 | 22.691 | 298.15 | 0.498 | 10.989 | -3.276 |
S.Q.A.F.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 37 | 1,009 | 660 | -115.0065 | 18.114 | 298.15 | 0.699 | 9.297 | -2.772 |
MeQ.A.G.G.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 58 | 31 | 206 | 48 | -99.30632 | 55.562 | 298.15 | 0.2 | 6.205 | -1.85 |
w.G.MeN.w.MeN | CN1C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 89 | 50 | 1,390 | 720 | -147.7344 | 38.056 | 298.15 | 0.869 | 9.195 | -2.741 |
MeV.l.V.G.F | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 38 | 3,609 | 1,020 | -117.03606 | 47.328 | 298.15 | 0.441 | 13.81 | -4.117 |
f.f.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 75 | 40 | 542 | 166 | -119.14885 | 57.878 | 298.15 | 0.739 | 8.65 | -2.579 |
T.Mes.Men.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 3,245 | 805 | -119.94353 | 17.821 | 298.15 | 0.488 | 12.706 | -3.788 |
Y.A.F.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 40 | 2,666 | 1,496 | -120.16487 | 9.064 | 298.15 | 0.574 | 12.196 | -3.636 |
L.W.A.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 39 | 1,231 | 631 | -120.23885 | 24.562 | 298.15 | 0.497 | 10.997 | -3.279 |
Meq.C.F.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 76 | 40 | 1,081 | 482 | -125.40784 | 34.109 | 298.15 | 0.592 | 9.217 | -2.748 |
L.N.Q.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 37 | 1,846 | 623 | -118.30468 | 32.084 | 298.15 | 0.48 | 11.751 | -3.504 |
V.A.T.G.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 35 | 2,659 | 983 | -109.343 | 5.321 | 298.15 | 0.614 | 13.267 | -3.956 |
w.Q.T.Y.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 1,506 | 1,096 | -146.96603 | 14.602 | 298.15 | 0.94 | 10.532 | -3.14 |
P.I.Mev.P.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 85 | 38 | 4,861 | 736 | -119.12514 | 18.72 | 298.15 | 0.465 | 14.173 | -4.226 |
L.I.V.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 41 | 2,884 | 151 | -130.97836 | 87.207 | 298.15 | 0.081 | 13.223 | -3.942 |
MeW.G.V.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 43 | 3,117 | 1,017 | -131.27351 | 24.527 | 298.15 | 0.333 | 13.315 | -3.97 |
MeG.W.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 5 | 80 | 40 | 2,493 | 1,315 | -122.50914 | 32.294 | 298.15 | 0.518 | 12.387 | -3.693 |
a.N.I.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 39 | 2,670 | 918 | -120.36591 | 22.757 | 298.15 | 0.627 | 13.237 | -3.947 |
Y.t.V.MeT.A | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 78 | 39 | 2,197 | 572 | -122.9178 | 37.847 | 298.15 | 0.376 | 12.295 | -3.666 |
S.C.Y.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 45 | 512 | 358 | -138.05304 | 22.213 | 298.15 | 0.769 | 8.319 | -2.48 |
L.S.I.Meq.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 86 | 41 | 2,148 | 361 | -131.87229 | 52.904 | 298.15 | 0.34 | 13.088 | -3.902 |
S.Y.Y.W.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 97 | 55 | 2,117 | 1,619 | -159.49291 | 5.675 | 298.15 | 0.913 | 12.319 | -3.673 |
S.N.P.S.MeY | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 74 | 40 | 1,017 | 482 | -125.22638 | 17.071 | 298.15 | 0.492 | 8.72 | -2.6 |
I.N.n.T.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,236 | 816 | -121.36526 | 34.511 | 298.15 | 0.581 | 10.606 | -3.162 |
I.I.Y.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 103 | 53 | 3,946 | 2,123 | -155.46422 | 44.859 | 298.15 | 0.494 | 12.192 | -3.635 |
W.G.I.S.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 68 | 36 | 1,544 | 1,078 | -109.83554 | 19.091 | 298.15 | 0.998 | 10.998 | -3.279 |
w.Q.Q.y.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 51 | 665 | 322 | -154.48175 | 30.327 | 298.15 | 0.744 | 8.423 | -2.511 |
l.w.i.w.T | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 3,594 | 1,995 | -151.47844 | 70.439 | 298.15 | 0.311 | 11.649 | -3.473 |
Q.Mef.Y.MeC.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 94 | 48 | 2,671 | 857 | -145.74401 | 30.698 | 298.15 | 0.362 | 12.203 | -3.638 |
P.MeS.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 31 | 1,014 | 282 | -98.94522 | 75.859 | 298.15 | 0.562 | 7.196 | -2.146 |
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